3-tert-butyl-2-[methyl-[4-[methyl(propyl)amino]butyl]amino]-4-sulfanylidenecyclobut-2-en-1-one

C17H30N2OS — CID 146180607

IUPAC3-tert-butyl-2-[methyl-[4-[methyl(propyl)amino]butyl]amino]-4-sulfanylidenecyclobut-2-en-1-one
SMILESCCCN(C)CCCCN(C)c1c(C(C)(C)C)c(=S)c1=O
InChIInChI=1S/C17H30N2OS/c1-7-10-18(5)11-8-9-12-19(6)14-13(17(2,3)4)16(21)15(14)20/h7-12H2,1-6H3
InChIKeyDZYUOZNTUVZLGI-UHFFFAOYSA-N
MW310.51 g/mol
LogP3.51
Rot. Bonds8

About 3-tert-butyl-2-[methyl-[4-[methyl(propyl)amino]butyl]amino]-4-sulfanylidenecyclobut-2-en-1-one

3-tert-butyl-2-[methyl-[4-[methyl(propyl)amino]butyl]amino]-4-sulfanylidenecyclobut-2-en-1-one (PubChem CID 146180607) has the molecular formula C17H30N2OS and a molecular weight of 310.51 g/mol. Its IUPAC name is 3-tert-butyl-2-[methyl-[4-[methyl(propyl)amino]butyl]amino]-4-sulfanylidenecyclobut-2-en-1-one.

Molecular Properties

Compound Name3-tert-butyl-2-[methyl-[4-[methyl(propyl)amino]butyl]amino]-4-sulfanylidenecyclobut-2-en-1-one
PubChem CID146180607
Molecular FormulaC17H30N2OS
Molecular Weight310.51 g/mol
Exact Mass310.21
IUPAC Name3-tert-butyl-2-[methyl-[4-[methyl(propyl)amino]butyl]amino]-4-sulfanylidenecyclobut-2-en-1-one
SMILESCCCN(C)CCCCN(C)c1c(C(C)(C)C)c(=S)c1=O
InChIInChI=1S/C17H30N2OS/c1-7-10-18(5)11-8-9-12-19(6)14-13(17(2,3)4)16(21)15(14)20/h7-12H2,1-6H3
InChIKeyDZYUOZNTUVZLGI-UHFFFAOYSA-N
XLogP3.51
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.51
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-tert-butyl-2-[methyl-[3-[methyl(propyl)amino]propyl]amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 146179664
3-tert-butyl-2-[4-[ethyl(methyl)amino]butyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 153438655
3-tert-butyl-2-[3-(dimethylamino)propyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 139376794
3-tert-butyl-2-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;3-tert-butyl-2-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;3-tert-butyl-2-[2-[2-[ethyl(methyl)amino]ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;3-tert-butyl-2-[methyl-[2-[2-[methyl(propyl)amino]ethoxy]ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 161258878
3-tert-butyl-2-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 146179633
2-tert-butyl-3-[3-[ethyl(methyl)amino]propyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;ethane
CID 155719744
3-tert-butyl-4-[3-[ethyl(methyl)amino]propyl-methylamino]cyclobut-3-ene-1,2-dithione
CID 146180683
3-tert-butyl-4-[3-[methyl(propyl)amino]propylamino]cyclobut-3-ene-1,2-dione
CID 153438716
3-tert-butyl-4-[4-[methyl(propyl)amino]butylamino]cyclobut-3-ene-1,2-dithione
CID 153438719
3-tert-butyl-4-[3-[ethyl(propyl)amino]propyl-methylamino]cyclobut-3-ene-1,2-dione
CID 146180046
2-[4-aminobutyl(methyl)amino]-3-tert-butyl-4-sulfanylidenecyclobut-2-en-1-one;2-(3-aminopropylamino)-3-tert-butyl-4-sulfanylidenecyclobut-2-en-1-one;bis(3-tert-butyl-2-[4-(methylamino)butylamino]-4-sulfanylidenecyclobut-2-en-1-one)
CID 167650315
2-tert-butyl-3-[4-[ethyl(methyl)amino]butylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 153438731

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-[methyl-[4-[methyl(propyl)amino]butyl]amino]-4-sulfanylidenecyclobut-2-en-1-one?
The IUPAC name of 3-tert-butyl-2-[methyl-[4-[methyl(propyl)amino]butyl]amino]-4-sulfanylidenecyclobut-2-en-1-one (CID 146180607) is 3-tert-butyl-2-[methyl-[4-[methyl(propyl)amino]butyl]amino]-4-sulfanylidenecyclobut-2-en-1-one.
What is the SMILES notation for 3-tert-butyl-2-[methyl-[4-[methyl(propyl)amino]butyl]amino]-4-sulfanylidenecyclobut-2-en-1-one?
The canonical SMILES for 3-tert-butyl-2-[methyl-[4-[methyl(propyl)amino]butyl]amino]-4-sulfanylidenecyclobut-2-en-1-one is CCCN(C)CCCCN(C)c1c(C(C)(C)C)c(=S)c1=O.
What is the InChIKey of 3-tert-butyl-2-[methyl-[4-[methyl(propyl)amino]butyl]amino]-4-sulfanylidenecyclobut-2-en-1-one?
The InChIKey is DZYUOZNTUVZLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2OS/c1-7-10-18(5)11-8-9-12-19(6)14-13(17(2,3)4)16(21)15(14)20/h7-12H2,1-6H3.
What are the key properties of 3-tert-butyl-2-[methyl-[4-[methyl(propyl)amino]butyl]amino]-4-sulfanylidenecyclobut-2-en-1-one?
3-tert-butyl-2-[methyl-[4-[methyl(propyl)amino]butyl]amino]-4-sulfanylidenecyclobut-2-en-1-one has a molecular weight of 310.51 g/mol, XLogP of 3.51, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-[methyl-[4-[methyl(propyl)amino]butyl]amino]-4-sulfanylidenecyclobut-2-en-1-one is sourced from PubChem (CID 146180607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).